NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
601897 |
2mzc   |
25483 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mzc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 0.037
_Stereo_assign_list.Total_e_high_states 97.949
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 4 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 MET QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 MET QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 6 VAL QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.032 0 0
1 9 ILE QG 7 no 100.0 100.0 4.002 4.002 0.000 17 7 no 0.020 0 0
1 10 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 TYR QB 51 no 100.0 100.0 1.486 1.486 0.000 4 0 no 0.000 0 0
1 16 CYS QB 80 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.213 0 0
1 19 CYS QB 36 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.057 0 0
1 21 ARG QB 50 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.113 0 0
1 23 LYS QB 22 no 100.0 100.0 4.490 4.490 0.000 11 2 no 0.004 0 0
1 23 LYS QD 54 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.003 0 0
1 23 LYS QE 53 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 25 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 25 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 26 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 26 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.011 0 0
1 28 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QB 12 no 86.7 100.0 1.240 1.240 0.000 14 0 no 0.055 0 0
1 29 LYS QD 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 29 LYS QE 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.017 0 0
1 29 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 33 PHE QB 5 no 100.0 100.0 9.509 9.509 0.000 19 6 no 0.012 0 0
1 34 ASN QB 26 no 100.0 100.0 3.388 3.388 0.000 10 2 no 0.000 0 0
1 34 ASN QD 28 no 100.0 100.0 0.452 0.452 0.000 9 1 no 0.000 0 0
1 35 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 37 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 PRO QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 PRO QD 39 no 100.0 100.0 0.338 0.338 0.000 5 0 no 0.015 0 0
1 42 PRO QG 56 no 100.0 100.0 0.391 0.391 0.000 3 0 no 0.000 0 0
1 43 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LEU QB 11 no 100.0 100.0 3.678 3.678 0.000 15 4 no 0.027 0 0
1 44 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.060 0 0
1 45 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 MET QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 GLN QB 71 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.171 0 0
1 49 GLN QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLU QB 32 no 100.0 100.0 1.171 1.171 0.000 7 0 no 0.013 0 0
1 50 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ARG QB 55 no 100.0 100.0 0.907 0.907 0.000 3 0 no 0.000 0 0
1 51 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 55 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASN QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 PRO QB 24 no 100.0 100.0 0.521 0.521 0.000 10 0 no 0.000 0 0
1 58 PRO QG 20 no 100.0 100.0 2.825 2.825 0.000 11 0 no 0.032 0 0
1 61 PHE QB 6 no 100.0 99.7 2.297 2.303 0.006 18 4 no 0.190 0 0
1 62 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 HIS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.034 0 0
1 71 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ASP QB 10 no 100.0 100.0 2.023 2.023 0.000 15 3 no 0.013 0 0
1 73 LEU QB 1 no 100.0 100.0 4.244 4.244 0.000 20 4 no 0.034 0 0
1 73 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.033 0 0
1 74 TYR QB 31 no 100.0 100.0 2.074 2.074 0.000 7 0 no 0.028 0 0
1 76 LEU QB 18 no 100.0 100.0 3.066 3.066 0.000 12 5 no 0.016 0 0
1 76 LEU QD 3 no 100.0 100.0 13.056 13.056 0.000 20 9 no 0.013 0 0
1 77 GLU QB 63 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.240 0 0
1 78 ASP QB 14 no 100.0 100.0 5.790 5.790 0.000 13 0 no 0.003 0 0
1 79 GLU QB 15 no 100.0 100.0 0.947 0.947 0.000 12 0 no 0.026 0 0
1 79 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 81 LYS QB 19 no 100.0 100.0 1.666 1.667 0.000 12 6 no 0.047 0 0
1 81 LYS QE 86 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 81 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 82 LEU QB 9 no 100.0 100.0 8.074 8.074 0.000 16 5 no 0.028 0 0
1 82 LEU QD 4 no 100.0 100.0 14.907 14.907 0.000 19 6 no 0.020 0 0
1 83 ASP QB 62 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.181 0 0
1 84 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LEU QB 21 no 100.0 100.0 1.068 1.068 0.000 11 1 no 0.009 0 0
1 86 LEU QB 23 no 100.0 100.0 2.880 2.880 0.000 11 3 no 0.015 0 0
1 86 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 LYS QB 29 no 100.0 100.0 1.421 1.421 0.000 8 0 no 0.044 0 0
1 87 LYS QE 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 90 LYS QD 42 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.168 0 0
1 90 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 LEU QD 40 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.098 0 0
stop_
save_
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